ethyl (7R)-2-[(2-chlorophenyl)methylsulfanyl]-7-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C23H23ClN4O3S — CID 1405327

About ethyl (7R)-2-[(2-chlorophenyl)methylsulfanyl]-7-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

ethyl (7R)-2-[(2-chlorophenyl)methylsulfanyl]-7-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 1405327) has the molecular formula C23H23ClN4O3S and a molecular weight of 470.98 g/mol. Its IUPAC name is ethyl (7R)-2-[(2-chlorophenyl)methylsulfanyl]-7-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (7R)-2-[(2-chlorophenyl)methylsulfanyl]-7-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 1405327
• Molecular Formula: C23H23ClN4O3S
• Molecular Weight: 470.98 g/mol
• Exact Mass: 470.12
• IUPAC Name: ethyl (7R)-2-[(2-chlorophenyl)methylsulfanyl]-7-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)Nc2nc(SCc3ccccc3Cl)nn2[C@@H]1c1ccc(OC)cc1
• InChI: InChI=1S/C23H23ClN4O3S/c1-4-31-21(29)19-14(2)25-22-26-23(32-13-16-7-5-6-8-18(16)24)27-28(22)20(19)15-9-11-17(30-3)12-10-15/h5-12,20H,4,13H2,1-3H3,(H,25,26,27)/t20-/m1/s1
• InChIKey: AFEJUPUNLASKOC-HXUWFJFHSA-N
• XLogP: 5.08
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.98
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl (7R)-2-[(2-chlorophenyl)methylsulfanyl]-7-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (7R)-2-[(2-chlorophenyl)methylsulfanyl]-7-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 1405327) is ethyl (7R)-2-[(2-chlorophenyl)methylsulfanyl]-7-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (7R)-2-[(2-chlorophenyl)methylsulfanyl]-7-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (7R)-2-[(2-chlorophenyl)methylsulfanyl]-7-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)Nc2nc(SCc3ccccc3Cl)nn2[C@@H]1c1ccc(OC)cc1.

What is the InChIKey of ethyl (7R)-2-[(2-chlorophenyl)methylsulfanyl]-7-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The InChIKey is AFEJUPUNLASKOC-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H23ClN4O3S/c1-4-31-21(29)19-14(2)25-22-26-23(32-13-16-7-5-6-8-18(16)24)27-28(22)20(19)15-9-11-17(30-3)12-10-15/h5-12,20H,4,13H2,1-3H3,(H,25,26,27)/t20-/m1/s1.

What are the key properties of ethyl (7R)-2-[(2-chlorophenyl)methylsulfanyl]-7-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

ethyl (7R)-2-[(2-chlorophenyl)methylsulfanyl]-7-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 470.98 g/mol, XLogP of 5.08, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (7R)-2-[(2-chlorophenyl)methylsulfanyl]-7-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 1405327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).